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At least 415 records · Page 23
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DOE OSTI2020

Performance Evaluation of a Two-Dimensional Flood Model on Heterogeneous High-Performance Computing Architectures

This paper describes the implementation of a two-dimensional hydrodynamic flood model with two different numerical schemes on heterogeneous high-performance computing architectures. Both schemes were able to solve the nonlinear hyperbolic shallow water equations using an explicit upwind first-order approach on finite differences and finite volumes, respectively, and were conducted using MPI and CUDA. Four different test cases were simulated on the Summit supercomputer at Oak Ridge National Laboratory. Both numerical schemes scaled up to 128 nodes (768 GPUs) with a maximum 98.2x speedup of over 1 GPU. The lowest run time for the 10 day Hurricane Harvey event simulation at 5 meter resolution (272 million grid cells) was 50 minutes. GPUDirect communication proved to be more convenient than the standard communication strategy. Both strong and weak scaling are shown.

Sharif, Md Bulbul↗
DOE OSTI2020

Toward Large-Scale Image Segmentation on Summit

Semantic segmentation of images is an important computer vision task that emerges in a variety of application domains such as medical imaging, robotic vision and autonomous vehicles to name a few. While these domain-specific image analysis tasks involve relatively small image sizes (~ 10 2 × 10 2 ), there are many applications that need to train machine learning models on image data with extents that are orders of magnitude larger (~10 4 × 10 4 ). Training deep neural network (DNN) models on large extent images is extremely memory-intensive and often exceeds the memory limitations of a single graphical processing unit, a hardware accelerator of choice for computer vision workloads. Here, an efficient, sample parallel approach to train U-Net models on large extent image data sets is presented. Its advantages and limitations are analyzed and near-linear strong-scaling speedup demonstrated on 256 nodes (1536 GPUs) of the Summit supercomputer. Using a single node of the Summit supercomputer, an early evaluation of a recently released model parallel framework called GPipe is demonstrated to deliver ~ 2X speedup in executing a U-Net model with an order of magnitude larger number of trainable parameters than reported before. Performance bottlenecks for pipelined training of U-Net models are identified and mitigation strategies to improve the speedups are discussed. Together, these results open up the possibility of combining both approaches into a unified scalable pipelined and data parallel algorithm to efficiently train U-Net models with very large receptive fields on data sets of ultra-large extent images.

Seal, Sudip↗
DOE OSTI2020

ArborX: A Performance Portable Geometric Search Library

Searching for geometric objects that are close in space is a fundamental component of many applications. The performance of search algorithms comes to the forefront as the size of a problem increases both in terms of total object count as well as in the total number of search queries performed. Scientific applications requiring modern leadership-class supercomputers also pose an additional requirement of performance portability, i.e., being able to efficiently utilize a variety of hardware architectures. In this article, we introduce a new open-source C++ search library, ArborX, which we have designed for modern supercomputing architectures. Herein, we examine scalable search algorithms with a focus on performance, including a highly efficient parallel bounding volume hierarchy implementation, and propose a flexible interface making it easy to integrate with existing applications. We demonstrate the performance portability of ArborX on multi-core CPUs and GPUs and compare it to the state-of-the-art libraries such as Boost.Geometry.Index and nanoflann.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Preparing an Incompressible-Flow Fluid Dynamics Code for Exascale-Class Wind Energy Simulations

The U.S. Department of Energy has identified exascale-class wind farm simulation as critical to wind energy scientific discovery. A primary objective of the ExaWind project is to build high-performance, predictive computational fluid dynamics (CFD) tools that satisfy these modeling needs. GPU accelerators will serve as the computational thoroughbreds of next-generation, exascale-class supercomputers. Here, we report on our efforts in preparing the ExaWind unstructured mesh solver, Nalu-Wind, for exascale-class machines. For computing at this scale, a simple port of the incompressible-flow algorithms to GPUs is insufficient. To achieve high performance, one needs novel algorithms that are application aware, memory efficient, and optimized for the latest-generation GPU devices. The result of our efforts are unstructured-mesh simulations of wind turbines that can effectively leverage thousands of GPUs. In particular, we demonstrate a first-of-its-kind, incompressible-flow simulation using Algebraic Multigrid solvers that strong scales to more than 4000 GPUs on the Summit supercomputer.

algebraic multigrid↗
DOE OSTI2022

CEAZ: Accelerating Parallel I/O Via Hardware-Algorithm Co-Designed Adaptive Lossy Compression

As supercomputers continue to grow to exa-scale, the amount of data that needs to be saved or transmitted is exploding. To this end, many previous works have studied using error-bounded lossy compressors to reduce the data size and improve the I/O performance. However, little work has been done for effectively offloading lossy compression onto FPGA-based SmartNICs to reduce the compression overhead. In this paper, we propose a hardware-algorithm co-design of efficient and adaptive lossy compressor for scientific data on FPGAs (called CEAZ) to accelerate parallel I/O. Our contribution is fourfold: (1) We propose an efficient Huffman coding approach that can adaptively update Huffman codewords online based on codewords generated offline (from a variety of representative scientific datasets). (2) We derive a theoretical analysis to support a precise control of compression ratio under an error-bounded compression mode, enabling accurate offline Huffman codewords generation. This also help us create a fixed-ratio compression mode for consistent throughput. (3) We develop an efficient compression pipeline by adopting cuSZ’s dual-quantization algorithm to our hardware use case. (4) We evaluate CEAC on five real-world datasets with both a single FPGA board and 256 nodes from Bridges2 supercomputer. Experiments show that CEAZ outperforms the second-best FPGA-based lossy compressor by 2× of throughput and 9.6× of compression ratio. It also improves MPI_File_write and MPI_Gather throughputs by up to 32.7× and 31.4×, respectively.

Zhang, Chengming↗
DOE OSTI2023

A Sparse Distributed Gigascale Resolution Material Point Method

In this paper, we present a four-layer distributed simulation system and its adaptation to the Material Point Method (MPM). The system is built upon a performance portable C++ programming model targeting major High-Performance-Computing (HPC) platforms. A key ingredient of our system is a hierarchical block-tile-cell sparse grid data structure that is distributable to an arbitrary number of Message Passing Interface (MPI) ranks. We additionally propose strategies for efficient dynamic load balance optimization to maximize the efficiency of MPI tasks. Our simulation pipeline can easily switch among backend programming models, including OpenMP and CUDA, and can be effortlessly dispatched onto supercomputers and the cloud. Finally, we construct benchmark experiments and ablation studies on supercomputers and consumer workstations in a local network to evaluate the scalability and load balancing criteria. We demonstrate massively parallel, highly scalable, and gigascale resolution MPM simulations of up to 1.01 billion particles for less than 323.25 seconds per frame with 8 OpenSSH-connected workstations.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

AMRIC: A Novel In Situ Lossy Compression Framework for Efficient I/O in Adaptive Mesh Refinement Applications

As supercomputers advance towards exascale capabilities, computational intensity increases significantly, and the volume of data requiring storage and transmission experiences exponential growth. Adaptive Mesh Refinement (AMR) has emerged as an effective solution to address these two challenges. Concurrently, error-bounded lossy compression is recognized as one of the most efficient approaches to tackle the latter issue. Despite their respective advantages, few attempts have been made to investigate how AMR and error-bounded lossy compression can function together. To this end, this study presents a novel in-situ lossy compression framework that employs the HDF5 filter to improve both I/O costs and boost compression quality for AMR applications. We implement our solution into the AMReX framework and evaluate on two real-world AMR applications, Nyx and WarpX, on the Summit supercomputer. Experiments with 512 cores demonstrate that AMRIC improves the compression ratio by 81X and the I/O performance by 39X over AMReX's original compression solution.

Wang, Daoce↗
DOE OSTI2023

Large-Scale Materials Modeling at Quantum Accuracy: Ab Initio Simulations of Quasicrystals and Interacting Extended Defects in Metallic Alloys

Ab initio electronic-structure has remained dichotomous between achievable accuracy and length-scale. Quantum many-body (QMB) methods realize quantum accuracy but fail to scale. Density functional theory (DFT) scales favorably but remains far from quantum accuracy. We present a framework that breaks this dichotomy by use of three interconnected modules: (i) invDFT: a methodological advance in inverse DFT linking QMB methods to DFT; (ii) MLXC: a machine-learned density functional trained with invDFT data, commensurate with quantum accuracy; (iii) DFT-FE-MLXC: an adaptive higher-order spectral finite-element (FE) based DFT implementation that integrates MLXC with efficient solver strategies and HPC innovations in FE-specific dense linear algebra, mixed-precision algorithms, and asynchronous compute-communication. Furthermore, we demonstrate a paradigm shift in DFT that not only provides an accuracy commensurate with QMB methods in ground-state energies, but also attains an unprecedented performance of 659.7 PFLOPS (43.1% peak FP64 performance) on 619,124 electrons using 8,000 GPU nodes of Frontier supercomputer.

density functional theory↗
DOE OSTI2023

Optimizing Communication in 2D Grid-Based MPI Applications at Exascale

The new reality of exascale computing faces many challenges in achieving optimal performance on large numbers of nodes. A key challenge is the efficient utilization of the message-passing interface (MPI), a critical component for process communication. This paper explores communication optimization strategies to harness the GPU-accelerated architectures of these supercomputers. We focus on MPI applications where processors form a two-dimensional process grid, a common arrangement in applications involving dense matrix operations. This configuration offers a unique opportunity to implement innovative strategies to improve performance and maintain effective load distribution. We study two applications— Dist-FW (Apsp:all-pair-shortest-path) and HPL-MxP (LU factorization with Mixed precision)—on two accelerated systems: Summit (IBM Power and NVIDIA V100) and Frontier (AMD EPYC and MI250X). These supercomputers are operated by the Oak Ridge Leadership Computing Facility (OLCF) and are currently ranked #1 and #5 on the Top500 list. We show how to scale up both applications to exascale levels and tackle the MPI challenges related to implementation, synchronization, and performance. We also compare the performance of several communication strategies at an unprecedented scale. Accurately predicting application performance becomes crucial for cost reduction as the computational scale grows. To address this, we suggest a hyperbolic model as a better alternative to the traditional one-sided asymptotic model for predicting future application performance at such large scales.

Lu, Hao↗
DOE OSTI2023

DDStore: Distributed Data Store for Scalable Training of Graph Neural Networks on Large Atomistic Modeling Datasets

Graph neural networks (GNNs) are a class of Deep Learning models used in designing atomistic materials for effective screening of large chemical spaces. To ensure robust prediction, GNN models must be trained on large volumes of atomistic data on leadership class supercomputers. Even with the advent of modern architectures that consist of multiple storage layers that include node-local NVMe devices in addition to device memory for caching large datasets, extreme-scale model training faces I/O challenges at scale.We present DDStore, an in-memory distributed data store designed for GNN training on large-scale graph data. DDStore provides a hierarchical, distributed, data caching technique that combines data chunking, replication, low-latency random access, and high throughput communication. DDStore achieves near-linear scaling for training a GNN model using up to 1000 GPUs on the Summit and Perlmutter supercomputers, and reaches up to a 6.15x reduction in GNN training time compared to state-of-the-art methodologies.

Choi, Jong Youl↗
DOE OSTI2023

Enabling Scalable VQE Simulation on Leading HPC Systems

Large-scale simulations of quantum circuits pose significant challenges, especially in the context of quantum chemistry, due to the number of qubits, circuit depth, and the number of circuits needed per problem. High-performance computing (HPC) systems offer massive computational capabilities that could help overcome these obstacles. We developed a high-performance quantum circuit simulator, called NWQ-Sim, and demonstrate its capability to simulate large quantum chemistry problems on NERSC's Perlmutter supercomputer. Integrating NWQ-Sim with XACC, we have executed QPE and VQE algorithms for downfolded quantum chemistry systems at unprecedented scales. Our work demonstrates the potential of leveraging HPC resources to advance quantum chemistry and other applications of near-term quantum devices.

Wang, Meng↗
DOE OSTI2023

Julia as a unifying end-to-end workflow language on the Frontier exascale system

We evaluate Julia as a single language and ecosystem paradigm powered by LLVM to develop workflow components for high-performance computing. We run a Gray-Scott, 2-variable diffusion-reaction application using a memory-bound, 7-point stencil kernel on Frontier, the US Department of Energy’s first exascale supercomputer. We evaluate the performance, scaling, and trade-offs of (i) the computational kernel on AMD’s MI250x GPUs, (ii) weak scaling up to 4,096 MPI processes/GPUs or 512 nodes, (iii) parallel I/O writes using the ADIOS2 library bindings, and (iv) Jupyter Notebooks for interactive analysis. Results suggest that although Julia generates a reasonable LLVM-IR, a nearly 50% performance difference exists vs. native AMD HIP stencil codes when running on the GPUs. As expected, we observed near-zero overhead when using MPI and parallel I/O bindings for system-wide installed implementations. Consequently, Julia emerges as a compelling high-performance and high-productivity workflow composition language, as measured on the fastest supercomputer in the world.

Godoy, William↗
DOE OSTI2024

Understanding GPU Memory Corruption at Extreme Scale: The Summit Case Study

GPU memory corruption and in particular double-bit errors (DBEs) remain one of the least understood aspects of HPC system reliability. Albeit rare, their occurrences always lead to job termination and can potentially cost thousands of node-hours, either from wasted computations or as the overhead from regular checkpointing needed to minimize the losses. As supercomputers and their components simultaneously grow in scale, density, failure rates, and environmental footprint, the efficiency of HPC operations becomes both an imperative and a challenge. We examine DBEs using system telemetry data and logs collected from the Summit supercomputer, equipped with 27,648 Tesla V100 GPUs with 2nd-generation high-bandwidth memory (HBM2). Using exploratory data analysis and statistical learning, we extract several insights about memory reliability in such GPUs. We find that GPUs with prior DBE occurrences are prone to experience them again due to otherwise harmless factors, correlate this phenomenon with GPU placement, and suggest manufacturing variability as a factor. On the general population of GPUs, we link DBEs to short- and long-term high power consumption modes while finding no significant correlation with higher temperatures. We also show that the workload type can be a factor in memory’s propensity to corruption.

Oles, Vlad↗
DOE OSTI2024

Studying CPU and memory utilization of applications on Fujitsu A64FX and Nvidia Grace Superchip

ARM-based manycore CPU architectures are well-positioned to provide the rising memory throughput requirements of modern data intensive scientific applications in High Performance Computing (HPC). The Fujitsu A64FX CPU platform is based on the ARM v8.2A architecture, and is the processor of the flagship Japanese supercomputer - "Fugaku", which was previously ranked as the #1 supercomputer in the world according to the Top500 list. The Nvidia Grace superchip features 144 Neoverse V2 cores based on the ARMv9 architecture with 4x128b SVE2, providing exceptional computational power. The chip supports up to 480GB of memory, making it ideal for AI, machine learning, and scientific computing workloads. In this paper, we conduct a thorough performance exploration of a variety of parallel bandwidth-sensitive benchmarks and applications compiled with the native Fujitsu compiler on a Fugaku A64FX compute node and ARM (LLVM) Compiler on an NVIDIA Grace superchip compute node, engaging all the computational cores per cluster using OpenMP multithreading (assuming the cores can drive the available bandwidth). Our ultimate goals are to study the resource utilization of scientific applications and benchmarks on A64FX and Grace superchip, considering graph application scenarios ( GAP Benchmark suite) and eleven appli- cation proxies from the Rodinia heterogeneous benchmark suite (considering domains such as Data Mining, Bioinformatics, Fluid Dynamics, Pattern Recognition, etc.). Through exhaustive performance monitoring, we quantify the resource utilization of diverse OpenMP-based HPC applications on both the Fujitsu A64FX and the Nvidia Grace Superchip platforms.

benchmarking, Performance Analysis, High performan↗
DOE OSTI2025

Large-Message All-to-All Communication at Frontier Scale

Near the full scale of exascale supercomputers, latency can dominate the cost of all-to-all communication even for very large message sizes. We describe GPU-aware all-to-all implementations designed to reduce latency for large message sizes at extreme scales, and we present their performance using 65536 tasks (8192 nodes) on the Frontier supercomputer at the Oak Ridge Leadership Computing Facility. Two implementations perform best for different ranges of message size, and all outperform the vendor-provided MPI_Alltoall. Our results show promising options for improving implementations of MPI_Alltoall_init.

White, Trey [ORNL] (ORCID:000900052186075X)↗
DOE OSTI2025

Lustre Unveiled: Evolution, Design, Advancements, and Current Trends

The Lustre filesystem serves as a vital element in high-performance parallel storage, meeting the rising demands of scientific, research, and enterprise environments. Widely deployed across HPC environments, ranging from small-scale applications in AI/ML, to domains like oil and gas, drug discovery, and meteorology, and manufacturing, Lustre addresses the universal challenge of efficiently accessing vast and ever-increasing volumes of data. Lustre is the filesystem of choice on six out of the top 10 fastest supercomputers in the world today, over 65% of the top 100, and also for over 60% of the top 500. Despite its widespread popularity, there is a lack of a complete and up-to-date reference, covering Lustre’s evolution, design, and various advancements made over the years. In this journal, we aim to fill this gap by providing a comprehensive journey of Lustre, including its history with significant contributions to HPC, detailed architecture and design elements, exploration of advancements added through its evolution, and future directions. Additionally, we present a comparison of Lustre with other prominent storage technologies of the era. To illustrate the current state of Lustre, we analyze several filesystem trends, including utilization, performance, and usage patterns on Orion, the Lustre filesystem on the first exascale supercomputer Frontier. We hope that this journal serves as a comprehensive educational reference for the current and future generations interested in HPC filesystem storage aspects.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

datacenterCoolingModel

ExaDigiT is a framework for developing comprehensive digital twins of liquid-cooled supercomputers, which has three main modules: (1) a python-based Resource Allocator and Power Simulator (RAPS), (2) a Modelica-based Thermo-Fluidic cooling model, and (3) a C++-based augmented reality model built on Unreal Engine 5. The Modelica-based cooling model is primarily built-on the open-source Transient Simulation Framework of Reconfigurable Models (TRANSFORM) library and the open-source autocsm library. The library follows the templating architecture developed in the TRANSFORM and the autocsm libraries. This tool can be easily extended to model other Frontier-like liquid cooled supercomputers.

Kumar, Vineet [Oak Ridge National Laboratory (ORNL↗
DOE OSTI2025

ARCS: Agentic Retrieval-Augmented Code Synthesis with Iterative Refinement

Agentic Retrieval-Augmented Code Synthesis with Iterative RefinementIn supercomputing, efficient and optimized code generation is essential to leverage high-performance systems effectively. We have developed Agentic Retrieval-Augmented Code Synthesis (ARCS), an advanced framework for accurate, robust, and efficient code generation, completion, and translation. ARCS integrates Retrieval-Augmented Generation (RAG) with Chain-of-Thought (CoT) reasoning to systematically break down and iteratively refine complex programming tasks. An agent-based RAG mechanism retrieves relevant code snippets, while real-time execution feedback drives the synthesis of candidate solutions. This process is formalized as a state-action search tree optimization, balancing code correctness with editing efficiency. Evaluations on the Geeks4Geeks and HumanEval benchmarks demonstrate that ARCS significantly outperforms traditional prompting methods in translation and generation quality. By enabling scalable and precise code synthesis, ARCS offers transformative potential for automating and optimizing code development in supercomputing applications, enhancing computational resource utilization

Bhattarai, Manish [Los Alamos National Labs]↗